# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2025

data_F1-P1-97
_audit_creation_date              2024-06-30
_audit_creation_method            'Materials Studio'
_symmetry_space_group_name_H-M    'PBCN'
_symmetry_Int_Tables_number       60
_symmetry_cell_setting            orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -x+1/2,-y+1/2,z+1/2
  -x,y,-z+1/2
  x+1/2,-y+1/2,-z
  -x,-y,-z
  x+1/2,y+1/2,-z+1/2
  x,-y,z+1/2
  -x+1/2,y+1/2,z
_cell_length_a                    33.5242
_cell_length_b                    7.5622
_cell_length_c                    11.2943
_cell_angle_alpha                 90.0000
_cell_angle_beta                  90.0000
_cell_angle_gamma                 90.0000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
H1     H     1.15609   1.15671   1.45822   0.01267  Uiso   1.00
H5     H     1.22826   1.09503   1.47970   0.01267  Uiso   1.00
H9     H     1.25202   0.84087   0.60167   0.01267  Uiso   1.00
H13    H     1.11008   1.20511   0.71151   0.01267  Uiso   1.00
H17    H     1.07682   1.37823   0.67596   0.01267  Uiso   1.00
H21    H     1.03113   0.56758   0.98369   0.01267  Uiso   1.00
H25    H     1.03705   1.13381   0.75797   0.01267  Uiso   1.00
H29    H     1.06936   1.11524   0.88218   0.01267  Uiso   1.00
H33    H     1.07892   0.90244   0.60743   0.01267  Uiso   1.00
H37    H     1.08973   1.09479   0.52386   0.01267  Uiso   1.00
H41    H     1.19334   1.35825   0.92301   0.01267  Uiso   1.00
H45    H     1.18287   1.22782   0.79642   0.01267  Uiso   1.00
H49    H     1.22934   1.33904   0.80796   0.01267  Uiso   1.00
H53    H     1.13059   1.34861   0.89300   0.01267  Uiso   1.00
C1     C     1.18173   0.50956   0.76403   0.01267  Uiso   1.00
C5     C     1.12348   0.67847   0.69891   0.01267  Uiso   1.00
C9     C     1.15098   0.79084   0.63585   0.01267  Uiso   1.00
C13    C     1.13739   0.93776   0.56673   0.01267  Uiso   1.00
C17    C     1.16625   1.04469   0.51067   0.01267  Uiso   1.00
C21    C     1.20675   1.00934   0.52378   0.01267  Uiso   1.00
C25    C     1.22040   0.86746   0.59103   0.01267  Uiso   1.00
C29    C     1.19268   0.75678   0.64689   0.01267  Uiso   1.00
C33    C     1.11293   1.42681   0.82980   0.01267  Uiso   1.00
C37    C     1.08659   0.54295   0.90760   0.01267  Uiso   1.00
C41    C     1.08954   1.30249   0.74937   0.01267  Uiso   1.00
C45    C     1.05650   1.20887   0.81751   0.01267  Uiso   1.00
C49    C     1.03095   1.33152   0.88902   0.01267  Uiso   1.00
C53    C     1.19744   1.34994   0.82662   0.01267  Uiso   1.00
N1     N     1.20681   0.61346   0.71025   0.01267  Uiso   1.00
N5     N     1.14080   0.53917   0.76385   0.01267  Uiso   1.00
N9     N     1.04805   1.48722   0.92741   0.01267  Uiso   1.00
N13    N     1.09762   0.97230   0.55368   0.01267  Uiso   1.00
O1     O     1.08630   0.69528   0.70101   0.01267  Uiso   1.00
O5     O     1.09980   0.67422   0.95884   0.01267  Uiso   1.00
O9     O     0.99621   1.29529   0.91859   0.01267  Uiso   1.00
